3-acetamidopropane-1-sulfonyl chloride

• ChemBase ID: 814271
• Molecular Formular: C5H10ClNO3S
• Molecular Mass: 199.6558
• Monoisotopic Mass: 199.00699187
• SMILES: C(CCNC(=O)C)S(=O)(=O)Cl
• Canonical SMILES: CC(=O)NCCCS(=O)(=O)Cl
• InChI: InChI=1S/C5H10ClNO3S/c1-5(8)7-3-2-4-11(6,9)10/h2-4H2,1H3,(H,7,8)
• InChIKey: LHUQWZJJBDLCIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidopropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-acetamidopropane-1-sulfonyl chloride
• Synonyms: 3-acetamidopropane-1-sulfonyl chloride

Database IDs

• CAS Number: 36727-40-9

CALCULATED PROPERTIES

• Acid pKa: 13.952457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9609656
• LogD (pH = 7.4): -0.96096563
• Log P: -0.9609655
• Molar Refractivity: 42.486 cm^3
• Polarizability: 17.414701 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%